[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate

C17H25BrNO2+ — CID 7066427

IUPAC[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate
SMILESC[C@H](C[NH+]1[C@H](C)CCC[C@@H]1C)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H24BrNO2/c1-12-5-4-6-13(2)19(12)11-14(3)21-17(20)15-7-9-16(18)10-8-15/h7-10,12-14H,4-6,11H2,1-3H3/p+1/t12-,13+,14-/m1/s1
InChIKeyJPIQNXLYUCFYCE-HZSPNIEDSA-O
MW355.30 g/mol
LogP2.84
Rot. Bonds4

About [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate

[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate (PubChem CID 7066427) has the molecular formula C17H25BrNO2+ and a molecular weight of 355.30 g/mol. Its IUPAC name is [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate
PubChem CID7066427
Molecular FormulaC17H25BrNO2+
Molecular Weight355.30 g/mol
Exact Mass354.11
IUPAC Name[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate
SMILESC[C@H](C[NH+]1[C@H](C)CCC[C@@H]1C)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H24BrNO2/c1-12-5-4-6-13(2)19(12)11-14(3)21-17(20)15-7-9-16(18)10-8-15/h7-10,12-14H,4-6,11H2,1-3H3/p+1/t12-,13+,14-/m1/s1
InChIKeyJPIQNXLYUCFYCE-HZSPNIEDSA-O
XLogP2.84
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate with MolForge

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Related Compounds

[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate
CID 11870132
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol
CID 69211653
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate
CID 11870139
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride
CID 24761391
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790142
(3-cyano-3-methylbutan-2-yl) 4-bromobenzoate
CID 75388079
propan-2-yl 4-[(4-bromobenzoyl)oxymethyl]benzoate
CID 1305384
[(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate
CID 97241155
2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid
CID 10301428
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-bromobenzoate
CID 7478045
1-(2-methyl-1-azaspiro[4.5]decan-1-yl)propan-2-yl benzoate
CID 134098309

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate?
The IUPAC name of [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate (CID 7066427) is [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate?
The canonical SMILES for [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate is C[C@H](C[NH+]1[C@H](C)CCC[C@@H]1C)OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate?
The InChIKey is JPIQNXLYUCFYCE-HZSPNIEDSA-O. The full InChI is InChI=1S/C17H24BrNO2/c1-12-5-4-6-13(2)19(12)11-14(3)21-17(20)15-7-9-16(18)10-8-15/h7-10,12-14H,4-6,11H2,1-3H3/p+1/t12-,13+,14-/m1/s1.
What are the key properties of [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate?
[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate has a molecular weight of 355.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate is sourced from PubChem (CID 7066427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).